 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1ccc(NC(=O)CC(C(CCC)C(=O)[O-])C)cc1 |
| InChI: | InChI=1/C16H21NO5/c1-3-4-13(16(21)22)10(2)9-14(18)17-12-7-5-11(6-8-12)15(19)20/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/t10-,13+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.1778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.33 g/mol | logS: -3.78615 | SlogP: 0.181 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.037583 | Sterimol/B1: 2.24916 | Sterimol/B2: 3.06115 | Sterimol/B3: 4.24307 | |||
| Sterimol/B4: 6.50297 | Sterimol/L: 17.6756 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.927 | Positive charged surface: 304.05 | Negative charged surface: 261.877 | Volume: 292.375 | |||
| Hydrophobic surface: 326.838 | Hydrophilic surface: 239.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
